2024
DOI: 10.1021/acs.inorgchem.3c04067
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Tolerance Factor and Phase Stability of the KCoO2-Type AMN2 Nitrides

Kejing Shang,
Jie Feng,
Bowen Zhang
et al.

Abstract: In order to help understand the structural stability of KCoO 2 -type ternary nitrides AMN 2 , referring to perovskite structure, a tolerance factor t is proposed to describe the size effect on the phase/symmetry options of the experimentally accessible AMN 2 nitrides. This leads to a range of t values above 0.946 for structurally stable KCoO 2 -type AMN 2 nitrides with t values around 0.970 for the orthorhombic and tetragonal phase boundary. In contrast, most of AMN 2 nitrides exhibit α-NaFeO 2 -type structure… Show more

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